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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:09:26 UTC
Update Date2025-03-21 18:31:12 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00084754
Frequency33.8
Structure
Chemical FormulaC12H6F17NO3
Molecular Mass535.0076
SMILESCN(CC(=O)O)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI KeyLOSWPTILHZDHDR-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganohalogen compounds
Classalkyl halides
Subclass alkyl fluorides
Direct Parent perfluorooctanoic acid and derivatives
Geometric Descriptor aliphatic acyclic compounds
Alternative Parents
  • alkyl fluorides
  • alpha amino acids
  • carbonyl compounds
  • carboxylic acids
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • n-acyl amines
  • n-acyl-alpha amino acids
  • organic oxides
  • organofluorides
  • organonitrogen compounds
  • organopnictogen compounds
  • tertiary carboxylic acid amides
    • Substituents
  • aliphatic acyclic compound
  • carbonyl group
  • carboxylic acid
  • alpha-amino acid or derivatives
  • carboxylic acid derivative
  • organic oxide
  • tertiary carboxylic acid amide
  • organonitrogen compound
  • alpha-amino acid
  • organopnictogen compound
  • n-acyl-alpha amino acid or derivatives
  • n-acyl-alpha-amino acid
  • organofluoride
  • perfluorooctanoic acid or derivatives
  • carboxamide group
  • n-acyl-amine
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • hydrocarbon derivative
  • organic nitrogen compound
  • organooxygen compound